Information card for entry 7249732

Structure parameters

• Common name: Flu.D-PTSA-H2O (1:2:3)
• Formula: C21 H27 F3 N2 O11 S2
• Calculated formula: C21 H27 F3 N2 O11 S2
• Title of publication: Flutamide degradation driven by sulfonic acids: unforeseen salts and salt polymorphs of a degraded flutamide impurity
• Authors of publication: Prashanth, Jupally; Pisini, Krishna Prasad; Surampudi, Anuja Venkata Sai Durga; Nechipadappu, Sunil Kumar; Swain, Debasish; Balasubramanian, Sridhar
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 7
• Pages of publication: 997 - 1015
• a: 9.8176 ± 0.0006 Å
• b: 7.4895 ± 0.0004 Å
• c: 17.8098 ± 0.001 Å
• α: 90°
• β: 94.428 ± 0.003°
• γ: 90°
• Cell volume: 1305.63 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1044
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No